Journal of Computer Chemistry, Japan
Online ISSN : 1347-3824
Print ISSN : 1347-1767
ISSN-L : 1347-1767
Letters (Selected Paper)
Current Status of ABINIT-MP Open Series
Yuji MOCHIZUKIYoshinobu AKINAGAKota SAKAKURAHiromasa WATANABEKouichiro KATONaoki WATANABEKoji OKUWAKITatsuya NAKANOKaori FUKUZAWA
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2019 Volume 18 Issue 3 Pages 129-131

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Abstract

We have been developing an original program named ABINIT-MP for fragment molecular orbital (FMO) calculations. Various functionalities for interaction analyses, e.g. PIEDA (Pair Interaction Energy Decomposition Analysis), have been augmented in Revision 10 and Revision 15 of the ABINIT-MP Open Series Version 1. In this Letter, we briefly describe such new features.

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© 2019 Society of Computer Chemistry, Japan
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